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Page 1
Characterization of a genuine iron(V)-nitrido species by nuclear resonant vibrational spectroscopy coupled to density functional calculations.
Petrenko T, DeBeer George S, Aliaga-Alcalde N, Bill E, Mienert B, Xiao Y, Guo Y, Sturhahn W, Cramer SP, Wieghardt K, Neese F. Petrenko T, et al. Among authors: neese f. J Am Chem Soc. 2007 Sep 12;129(36):11053-60. doi: 10.1021/ja070792y. Epub 2007 Aug 21. J Am Chem Soc. 2007. PMID: 17711275
.; DeBeer George, S.; Bill, E.; Wieghardt, K.; Neese, F. Angew. Chem., Int. Ed. 2005, 44, 2908-2912). The results of this study indicated that the [Fe(V)-nitrido-cyclam-acetato]+ complex is an unusual d3 system with a nearly orbitally degenerate S=1/2 ground state. …
.; DeBeer George, S.; Bill, E.; Wieghardt, K.; Neese, F. Angew. Chem., Int. Ed. 2005, 44, 2908-2912). The results of this stud …
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory.
Neese F. Neese F. J Chem Phys. 2007 Oct 28;127(16):164112. doi: 10.1063/1.2772857. J Chem Phys. 2007. PMID: 17979324
Starting from a general earlier perturbation treatment [F. Neese and E. I. Soloman, Inorg. Chem. 37, 6568 (1998)], straightforward response equations are derived that are readily transferred to the self-consistent field (SCF) Hartree-Fock (HF) or density functional …
Starting from a general earlier perturbation treatment [F. Neese and E. I. Soloman, Inorg. Chem. 37, 6568 (1998)], straightfor …
546 results